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- ChemComp-BWX: (2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: BWX
NameName: (2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid
Synonyms: N-(S)-Ibuprofenoyl-L-Phenylalanine

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Chemical information

Composition
Formula: C22H27NO3 / Number of atoms: 53 / Formula weight: 353.455 / Formal charge: 0
Others

6jo1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BWX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JO1
History
Create componentMar 26, 2019
Initial releaseMar 18, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)Cc1ccc(cc1)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc(cc1)C(C)C(=O)NC(Cc2ccccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)Cc1ccc(cc1)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H27NO3/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(24)23-20(22(25)26)14-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16-,20-/m0/s1

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InChIKey

InChI 1.03DLGZLSXGUQFDHQ-JXFKEZNVSA-N

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PDB entries

Showing all 1 items

PDB-6jo1:
Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L-Phenylalanine

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